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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-12 02:17:53 UTC

Update Date

2022-03-07 02:56:42 UTC

HMDB ID

HMDB0040720

Secondary Accession Numbers

HMDB40720

Metabolite Identification

Common Name

2-O-Acetylarbutin

Description

2-O-Acetylarbutin belongs to the class of organic compounds known as phenolic glycosides. These are organic compounds containing a phenolic structure attached to a glycosyl moiety. Some examples of phenolic structures include lignans, and flavonoids. Among the sugar units found in natural glycosides are D-glucose, L-Fructose, and L rhamnose. 2-O-Acetylarbutin has been detected, but not quantified in, fruits. This could make 2-O-acetylarbutin a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on 2-O-Acetylarbutin.

Structure

MOL 3D MOL SDF 3D SDF PDB 3D PDB SMILES InChI

HMDB0040720
     RDKit          3D
2-O-Acetylarbutin
 40 41  0  0  0  0  0  0  0  0999 V2000
   -2.1611    3.6813   -1.0782 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0315    2.2179   -1.4082 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3999    1.8760   -2.5658 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5363    1.3080   -0.4899 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4397   -0.0418   -0.8566 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0146   -0.5537   -0.8050 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7344   -0.0090    0.2074 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9015    0.6968    0.0832 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4863    0.9536   -1.1307 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6698    1.6783   -1.1510 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2999    2.1595   -0.0269 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4880    2.8808   -0.1202 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7122    1.9019    1.1987 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5444    1.1884    1.2369 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1209   -1.9502   -0.7311 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4504   -2.3649    0.5580 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7531   -3.8467    0.4711 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0996   -4.3900    1.7029 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6490   -1.6115    1.0944 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5715   -2.5438    1.6097 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3622   -0.8324    0.0325 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1387   -1.7371   -0.7283 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6595    4.2202   -1.9064 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2197    3.9622   -1.0401 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7261    3.9053   -0.0838 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8014   -0.1656   -1.8945 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4425   -0.3559   -1.7870 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0631    0.6132   -2.0896 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1115    1.8669   -2.1308 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8817    3.0464   -1.0250 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2158    2.2843    2.0705 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0713    0.9778    2.1850 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3902   -2.1604    1.2640 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1201   -4.3485    0.0165 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6144   -3.9552   -0.2216 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6395   -5.2234    1.5309 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3871   -0.9398    1.9308 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4259   -2.5287    1.1514 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1001   -0.1733    0.5458 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8305   -1.6870   -1.6651 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 11 13  1  0
 13 14  2  0
  6 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 16 19  1  0
 19 20  1  0
 19 21  1  0
 21 22  1  0
 21  5  1  0
 14  8  1  0
  1 23  1  0
  1 24  1  0
  1 25  1  0
  5 26  1  0
  6 27  1  0
  9 28  1  0
 10 29  1  0
 12 30  1  0
 13 31  1  0
 14 32  1  0
 16 33  1  0
 17 34  1  0
 17 35  1  0
 18 36  1  0
 19 37  1  0
 20 38  1  0
 21 39  1  0
 22 40  1  0
M  END


  Mrv0541 05061312042D          

 22 23  0  0  0  0            999 V2000
    0.0000    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    7.0125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    7.4250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    6.1875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    4.5375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    4.5375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    5.7750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  4  2  1  0  0  0  0
  5  3  2  0  0  0  0
  7  1  1  0  0  0  0
  8  2  2  0  0  0  0
  8  3  1  0  0  0  0
  9  4  2  0  0  0  0
  9  5  1  0  0  0  0
 10  6  1  0  0  0  0
 11 10  1  0  0  0  0
 12 11  1  0  0  0  0
 13 12  1  0  0  0  0
 14 13  1  0  0  0  0
 15  6  1  0  0  0  0
 16  7  2  0  0  0  0
 17  8  1  0  0  0  0
 18 11  1  0  0  0  0
 19 12  1  0  0  0  0
 20  7  1  0  0  0  0
 20 13  1  0  0  0  0
 21  9  1  0  0  0  0
 21 14  1  0  0  0  0
 22 10  1  0  0  0  0
 22 14  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0040720

> <DATABASE_NAME>
hmdb

> <SMILES>
CC(=O)OC1C(O)C(O)C(CO)OC1OC1=CC=C(O)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C14H18O8/c1-7(16)20-13-12(19)11(18)10(6-15)22-14(13)21-9-4-2-8(17)3-5-9/h2-5,10-15,17-19H,6H2,1H3

> <INCHI_KEY>
QLDACILJKOVPDG-UHFFFAOYSA-N

> <FORMULA>
C14H18O8

> <MOLECULAR_WEIGHT>
314.2879

> <EXACT_MASS>
314.100167552

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_AVERAGE_POLARIZABILITY>
30.09239183988562

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
4,5-dihydroxy-6-(hydroxymethyl)-2-(4-hydroxyphenoxy)oxan-3-yl acetate

> <ALOGPS_LOGP>
-0.58

> <JCHEM_LOGP>
-0.460827510333333

> <ALOGPS_LOGS>
-1.38

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.695786063838408

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.8215734841588

> <JCHEM_PKA_STRONGEST_BASIC>
-2.9810929895345364

> <JCHEM_POLAR_SURFACE_AREA>
125.68000000000002

> <JCHEM_REFRACTIVITY>
71.3157

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.30e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
4,5-dihydroxy-6-(hydroxymethyl)-2-(4-hydroxyphenoxy)oxan-3-yl acetate

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0040720
     RDKit          3D
2-O-Acetylarbutin
 40 41  0  0  0  0  0  0  0  0999 V2000
   -2.1611    3.6813   -1.0782 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0315    2.2179   -1.4082 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3999    1.8760   -2.5658 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5363    1.3080   -0.4899 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4397   -0.0418   -0.8566 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0146   -0.5537   -0.8050 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7344   -0.0090    0.2074 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9015    0.6968    0.0832 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4863    0.9536   -1.1307 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6698    1.6783   -1.1510 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2999    2.1595   -0.0269 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4880    2.8808   -0.1202 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7122    1.9019    1.1987 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5444    1.1884    1.2369 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1209   -1.9502   -0.7311 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4504   -2.3649    0.5580 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7531   -3.8467    0.4711 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0996   -4.3900    1.7029 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6490   -1.6115    1.0944 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5715   -2.5438    1.6097 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3622   -0.8324    0.0325 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1387   -1.7371   -0.7283 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6595    4.2202   -1.9064 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2197    3.9622   -1.0401 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7261    3.9053   -0.0838 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8014   -0.1656   -1.8945 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4425   -0.3559   -1.7870 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0631    0.6132   -2.0896 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1115    1.8669   -2.1308 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8817    3.0464   -1.0250 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2158    2.2843    2.0705 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0713    0.9778    2.1850 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3902   -2.1604    1.2640 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1201   -4.3485    0.0165 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6144   -3.9552   -0.2216 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6395   -5.2234    1.5309 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3871   -0.9398    1.9308 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4259   -2.5287    1.1514 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1001   -0.1733    0.5458 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8305   -1.6870   -1.6651 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 11 13  1  0
 13 14  2  0
  6 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 16 19  1  0
 19 20  1  0
 19 21  1  0
 21 22  1  0
 21  5  1  0
 14  8  1  0
  1 23  1  0
  1 24  1  0
  1 25  1  0
  5 26  1  0
  6 27  1  0
  9 28  1  0
 10 29  1  0
 12 30  1  0
 13 31  1  0
 14 32  1  0
 16 33  1  0
 17 34  1  0
 17 35  1  0
 18 36  1  0
 19 37  1  0
 20 38  1  0
 21 39  1  0
 22 40  1  0
M  END

HEADER    PROTEIN                                 06-MAY-13   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   06-MAY-13         0                                  
HETATM    1  C   UNK     0       0.000   4.620   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       5.335   4.620   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       2.667   4.620   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       5.335   6.160   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       2.667   6.160   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       1.334  13.090   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       0.000   6.160   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       4.001   3.850   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       4.001   6.930   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       1.334  11.550   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       0.000  10.780   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       0.000   9.240   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       1.334   8.470   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       2.667   9.240   0.000  0.00  0.00           C+0
HETATM   15  O   UNK     0       2.667  13.860   0.000  0.00  0.00           O+0
HETATM   16  O   UNK     0      -1.334   6.930   0.000  0.00  0.00           O+0
HETATM   17  O   UNK     0       4.001   2.310   0.000  0.00  0.00           O+0
HETATM   18  O   UNK     0      -1.334  11.550   0.000  0.00  0.00           O+0
HETATM   19  O   UNK     0      -1.334   8.470   0.000  0.00  0.00           O+0
HETATM   20  O   UNK     0       1.334   6.930   0.000  0.00  0.00           O+0
HETATM   21  O   UNK     0       4.001   8.470   0.000  0.00  0.00           O+0
HETATM   22  O   UNK     0       2.667  10.780   0.000  0.00  0.00           O+0
CONECT    1    7                                                            
CONECT    2    4    8                                                       
CONECT    3    5    8                                                       
CONECT    4    2    9                                                       
CONECT    5    3    9                                                       
CONECT    6   10   15                                                       
CONECT    7    1   16   20                                                  
CONECT    8    2    3   17                                                  
CONECT    9    4    5   21                                                  
CONECT   10    6   11   22                                                  
CONECT   11   10   12   18                                                  
CONECT   12   11   13   19                                                  
CONECT   13   12   14   20                                                  
CONECT   14   13   21   22                                                  
CONECT   15    6                                                            
CONECT   16    7                                                            
CONECT   17    8                                                            
CONECT   18   11                                                            
CONECT   19   12                                                            
CONECT   20    7   13                                                       
CONECT   21    9   14                                                       
CONECT   22   10   14                                                       
MASTER        0    0    0    0    0    0    0    0   22    0   46    0
END

COMPND    HMDB0040720
HETATM    1  C1  UNL     1      -2.161   3.681  -1.078  1.00  0.00           C  
HETATM    2  C2  UNL     1      -2.031   2.218  -1.408  1.00  0.00           C  
HETATM    3  O1  UNL     1      -2.400   1.876  -2.566  1.00  0.00           O  
HETATM    4  O2  UNL     1      -1.536   1.308  -0.490  1.00  0.00           O  
HETATM    5  C3  UNL     1      -1.440  -0.042  -0.857  1.00  0.00           C  
HETATM    6  C4  UNL     1      -0.015  -0.554  -0.805  1.00  0.00           C  
HETATM    7  O3  UNL     1       0.734  -0.009   0.207  1.00  0.00           O  
HETATM    8  C5  UNL     1       1.902   0.697   0.083  1.00  0.00           C  
HETATM    9  C6  UNL     1       2.486   0.954  -1.131  1.00  0.00           C  
HETATM   10  C7  UNL     1       3.670   1.678  -1.151  1.00  0.00           C  
HETATM   11  C8  UNL     1       4.300   2.160  -0.027  1.00  0.00           C  
HETATM   12  O4  UNL     1       5.488   2.881  -0.120  1.00  0.00           O  
HETATM   13  C9  UNL     1       3.712   1.902   1.199  1.00  0.00           C  
HETATM   14  C10 UNL     1       2.544   1.188   1.237  1.00  0.00           C  
HETATM   15  O5  UNL     1      -0.121  -1.950  -0.731  1.00  0.00           O  
HETATM   16  C11 UNL     1      -0.450  -2.365   0.558  1.00  0.00           C  
HETATM   17  C12 UNL     1      -0.753  -3.847   0.471  1.00  0.00           C  
HETATM   18  O6  UNL     1      -1.100  -4.390   1.703  1.00  0.00           O  
HETATM   19  C13 UNL     1      -1.649  -1.612   1.094  1.00  0.00           C  
HETATM   20  O7  UNL     1      -2.571  -2.544   1.610  1.00  0.00           O  
HETATM   21  C14 UNL     1      -2.362  -0.832   0.033  1.00  0.00           C  
HETATM   22  O8  UNL     1      -3.139  -1.737  -0.728  1.00  0.00           O  
HETATM   23  H1  UNL     1      -1.660   4.220  -1.906  1.00  0.00           H  
HETATM   24  H2  UNL     1      -3.220   3.962  -1.040  1.00  0.00           H  
HETATM   25  H3  UNL     1      -1.726   3.905  -0.084  1.00  0.00           H  
HETATM   26  H4  UNL     1      -1.801  -0.166  -1.894  1.00  0.00           H  
HETATM   27  H5  UNL     1       0.442  -0.356  -1.787  1.00  0.00           H  
HETATM   28  H6  UNL     1       2.063   0.613  -2.090  1.00  0.00           H  
HETATM   29  H7  UNL     1       4.111   1.867  -2.131  1.00  0.00           H  
HETATM   30  H8  UNL     1       5.882   3.046  -1.025  1.00  0.00           H  
HETATM   31  H9  UNL     1       4.216   2.284   2.070  1.00  0.00           H  
HETATM   32  H10 UNL     1       2.071   0.978   2.185  1.00  0.00           H  
HETATM   33  H11 UNL     1       0.390  -2.160   1.264  1.00  0.00           H  
HETATM   34  H12 UNL     1       0.120  -4.348   0.016  1.00  0.00           H  
HETATM   35  H13 UNL     1      -1.614  -3.955  -0.222  1.00  0.00           H  
HETATM   36  H14 UNL     1      -1.639  -5.223   1.531  1.00  0.00           H  
HETATM   37  H15 UNL     1      -1.387  -0.940   1.931  1.00  0.00           H  
HETATM   38  H16 UNL     1      -3.426  -2.529   1.151  1.00  0.00           H  
HETATM   39  H17 UNL     1      -3.100  -0.173   0.546  1.00  0.00           H  
HETATM   40  H18 UNL     1      -2.831  -1.687  -1.665  1.00  0.00           H  
CONECT    1    2   23   24   25
CONECT    2    3    3    4
CONECT    4    5
CONECT    5    6   21   26
CONECT    6    7   15   27
CONECT    7    8
CONECT    8    9    9   14
CONECT    9   10   28
CONECT   10   11   11   29
CONECT   11   12   13
CONECT   12   30
CONECT   13   14   14   31
CONECT   14   32
CONECT   15   16
CONECT   16   17   19   33
CONECT   17   18   34   35
CONECT   18   36
CONECT   19   20   21   37
CONECT   20   38
CONECT   21   22   39
CONECT   22   40
END

HMDB0040720
     RDKit          3D
2-O-Acetylarbutin
 40 41  0  0  0  0  0  0  0  0999 V2000
   -2.1611    3.6813   -1.0782 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0315    2.2179   -1.4082 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3999    1.8760   -2.5658 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5363    1.3080   -0.4899 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4397   -0.0418   -0.8566 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0146   -0.5537   -0.8050 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7344   -0.0090    0.2074 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9015    0.6968    0.0832 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4863    0.9536   -1.1307 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6698    1.6783   -1.1510 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2999    2.1595   -0.0269 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4880    2.8808   -0.1202 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7122    1.9019    1.1987 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5444    1.1884    1.2369 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1209   -1.9502   -0.7311 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4504   -2.3649    0.5580 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7531   -3.8467    0.4711 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0996   -4.3900    1.7029 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6490   -1.6115    1.0944 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5715   -2.5438    1.6097 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3622   -0.8324    0.0325 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1387   -1.7371   -0.7283 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6595    4.2202   -1.9064 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2197    3.9622   -1.0401 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7261    3.9053   -0.0838 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8014   -0.1656   -1.8945 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4425   -0.3559   -1.7870 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0631    0.6132   -2.0896 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1115    1.8669   -2.1308 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8817    3.0464   -1.0250 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2158    2.2843    2.0705 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0713    0.9778    2.1850 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3902   -2.1604    1.2640 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1201   -4.3485    0.0165 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6144   -3.9552   -0.2216 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6395   -5.2234    1.5309 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3871   -0.9398    1.9308 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4259   -2.5287    1.1514 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1001   -0.1733    0.5458 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8305   -1.6870   -1.6651 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 11 13  1  0
 13 14  2  0
  6 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 16 19  1  0
 19 20  1  0
 19 21  1  0
 21 22  1  0
 21  5  1  0
 14  8  1  0
  1 23  1  0
  1 24  1  0
  1 25  1  0
  5 26  1  0
  6 27  1  0
  9 28  1  0
 10 29  1  0
 12 30  1  0
 13 31  1  0
 14 32  1  0
 16 33  1  0
 17 34  1  0
 17 35  1  0
 18 36  1  0
 19 37  1  0
 20 38  1  0
 21 39  1  0
 22 40  1  0
M  END

View in JSmol View NMR Assignments View Stereo Labels

Synonyms

Value	Source
Isopyroside	HMDB
4,5-Dihydroxy-6-(hydroxymethyl)-2-(4-hydroxyphenoxy)oxan-3-yl acetic acid	Generator

Chemical Formula

C₁₄H₁₈O₈

Average Molecular Weight

314.2879

Monoisotopic Molecular Weight

314.100167552

IUPAC Name

4,5-dihydroxy-6-(hydroxymethyl)-2-(4-hydroxyphenoxy)oxan-3-yl acetate

Traditional Name

4,5-dihydroxy-6-(hydroxymethyl)-2-(4-hydroxyphenoxy)oxan-3-yl acetate

CAS Registry Number

15794-91-9

SMILES

CC(=O)OC1C(O)C(O)C(CO)OC1OC1=CC=C(O)C=C1

InChI Identifier

InChI=1S/C14H18O8/c1-7(16)20-13-12(19)11(18)10(6-15)22-14(13)21-9-4-2-8(17)3-5-9/h2-5,10-15,17-19H,6H2,1H3

InChI Key

QLDACILJKOVPDG-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as phenolic glycosides. These are organic compounds containing a phenolic structure attached to a glycosyl moiety. Some examples of phenolic structures include lignans, and flavonoids. Among the sugar units found in natural glycosides are D-glucose, L-Fructose, and L rhamnose.

Kingdom

Organic compounds

Super Class

Organic oxygen compounds

Class

Organooxygen compounds

Sub Class

Carbohydrates and carbohydrate conjugates

Direct Parent

Phenolic glycosides

Alternative Parents

Substituents

Phenolic glycoside
Hexose monosaccharide
O-glycosyl compound
4-alkoxyphenol
Phenoxy compound
Phenol ether
1-hydroxy-2-unsubstituted benzenoid
Phenol
Monocyclic benzene moiety
Monosaccharide
Benzenoid
Oxane
Carboxylic acid ester
Secondary alcohol
Organoheterocyclic compound
Oxacycle
Monocarboxylic acid or derivatives
Acetal
Carboxylic acid derivative
Hydrocarbon derivative
Carbonyl group
Organic oxide
Alcohol
Primary alcohol
Aromatic heteromonocyclic compound

Molecular Framework

Aromatic heteromonocyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cellular substructure

Extracellular (HMDB: HMDB0040720)
Cytoplasm (HMDB: HMDB0040720)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0040720)

Source

Exogenous

Food

Food (HMDB: HMDB0040720)

Fruit

Fruits (FooDB: FOOD00871)

Endogenous

Plant

Plant (HMDB: HMDB0040720)

Not Available

Nutrient (HMDB: HMDB0040720)

Physical Properties

State

Solid

Experimental Molecular Properties

Property	Value	Reference
Melting Point	172 - 174 °C	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	13 g/L	ALOGPS
logP	-0.58	ALOGPS
logP	-0.46	ChemAxon
logS	-1.4	ALOGPS
pKa (Strongest Acidic)	9.82	ChemAxon
pKa (Strongest Basic)	-3	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	7	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	125.68 Å²	ChemAxon
Rotatable Bond Count	5	ChemAxon
Refractivity	71.32 m³·mol⁻¹	ChemAxon
Polarizability	30.09 Å³	ChemAxon
Number of Rings	2	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DarkChem	[M+H]+	174.259	31661259
DarkChem	[M-H]-	169.176	31661259
DeepCCS	[M+H]+	169.223	30932474
DeepCCS	[M-H]-	166.865	30932474
DeepCCS	[M-2H]-	199.751	30932474
DeepCCS	[M+Na]+	175.316	30932474
AllCCS	[M+H]+	172.9	32859911
AllCCS	[M+H-H2O]+	169.7	32859911
AllCCS	[M+NH4]+	175.9	32859911
AllCCS	[M+Na]+	176.7	32859911
AllCCS	[M-H]-	169.8	32859911
AllCCS	[M+Na-2H]-	169.8	32859911
AllCCS	[M+HCOO]-	169.9	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
2-O-Acetylarbutin	CC(=O)OC1C(O)C(O)C(CO)OC1OC1=CC=C(O)C=C1	4227.3	Standard polar	33892256
2-O-Acetylarbutin	CC(=O)OC1C(O)C(O)C(CO)OC1OC1=CC=C(O)C=C1	2802.8	Standard non polar	33892256
2-O-Acetylarbutin	CC(=O)OC1C(O)C(O)C(CO)OC1OC1=CC=C(O)C=C1	2769.7	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
2-O-Acetylarbutin,1TMS,isomer #1	CC(=O)OC1C(OC2=CC=C(O)C=C2)OC(CO)C(O)C1O[Si](C)(C)C	2628.4	Semi standard non polar	33892256
2-O-Acetylarbutin,1TMS,isomer #2	CC(=O)OC1C(OC2=CC=C(O)C=C2)OC(CO)C(O[Si](C)(C)C)C1O	2629.7	Semi standard non polar	33892256
2-O-Acetylarbutin,1TMS,isomer #3	CC(=O)OC1C(OC2=CC=C(O)C=C2)OC(CO[Si](C)(C)C)C(O)C1O	2646.4	Semi standard non polar	33892256
2-O-Acetylarbutin,1TMS,isomer #4	CC(=O)OC1C(OC2=CC=C(O[Si](C)(C)C)C=C2)OC(CO)C(O)C1O	2601.1	Semi standard non polar	33892256
2-O-Acetylarbutin,2TMS,isomer #1	CC(=O)OC1C(OC2=CC=C(O[Si](C)(C)C)C=C2)OC(CO)C(O)C1O[Si](C)(C)C	2564.9	Semi standard non polar	33892256
2-O-Acetylarbutin,2TMS,isomer #2	CC(=O)OC1C(OC2=CC=C(O)C=C2)OC(CO[Si](C)(C)C)C(O)C1O[Si](C)(C)C	2620.8	Semi standard non polar	33892256
2-O-Acetylarbutin,2TMS,isomer #3	CC(=O)OC1C(OC2=CC=C(O)C=C2)OC(CO)C(O[Si](C)(C)C)C1O[Si](C)(C)C	2617.1	Semi standard non polar	33892256
2-O-Acetylarbutin,2TMS,isomer #4	CC(=O)OC1C(OC2=CC=C(O[Si](C)(C)C)C=C2)OC(CO)C(O[Si](C)(C)C)C1O	2580.7	Semi standard non polar	33892256
2-O-Acetylarbutin,2TMS,isomer #5	CC(=O)OC1C(OC2=CC=C(O)C=C2)OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C1O	2647.5	Semi standard non polar	33892256
2-O-Acetylarbutin,2TMS,isomer #6	CC(=O)OC1C(OC2=CC=C(O[Si](C)(C)C)C=C2)OC(CO[Si](C)(C)C)C(O)C1O	2594.4	Semi standard non polar	33892256
2-O-Acetylarbutin,3TMS,isomer #1	CC(=O)OC1C(OC2=CC=C(O[Si](C)(C)C)C=C2)OC(CO[Si](C)(C)C)C(O)C1O[Si](C)(C)C	2600.5	Semi standard non polar	33892256
2-O-Acetylarbutin,3TMS,isomer #2	CC(=O)OC1C(OC2=CC=C(O[Si](C)(C)C)C=C2)OC(CO)C(O[Si](C)(C)C)C1O[Si](C)(C)C	2565.1	Semi standard non polar	33892256
2-O-Acetylarbutin,3TMS,isomer #3	CC(=O)OC1C(OC2=CC=C(O)C=C2)OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C1O[Si](C)(C)C	2651.8	Semi standard non polar	33892256
2-O-Acetylarbutin,3TMS,isomer #4	CC(=O)OC1C(OC2=CC=C(O[Si](C)(C)C)C=C2)OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C1O	2627.4	Semi standard non polar	33892256
2-O-Acetylarbutin,4TMS,isomer #1	CC(=O)OC1C(OC2=CC=C(O[Si](C)(C)C)C=C2)OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C1O[Si](C)(C)C	2643.6	Semi standard non polar	33892256
2-O-Acetylarbutin,1TBDMS,isomer #1	CC(=O)OC1C(OC2=CC=C(O)C=C2)OC(CO)C(O)C1O[Si](C)(C)C(C)(C)C	2894.1	Semi standard non polar	33892256
2-O-Acetylarbutin,1TBDMS,isomer #2	CC(=O)OC1C(OC2=CC=C(O)C=C2)OC(CO)C(O[Si](C)(C)C(C)(C)C)C1O	2894.5	Semi standard non polar	33892256
2-O-Acetylarbutin,1TBDMS,isomer #3	CC(=O)OC1C(OC2=CC=C(O)C=C2)OC(CO[Si](C)(C)C(C)(C)C)C(O)C1O	2893.4	Semi standard non polar	33892256
2-O-Acetylarbutin,1TBDMS,isomer #4	CC(=O)OC1C(OC2=CC=C(O[Si](C)(C)C(C)(C)C)C=C2)OC(CO)C(O)C1O	2866.0	Semi standard non polar	33892256
2-O-Acetylarbutin,2TBDMS,isomer #1	CC(=O)OC1C(OC2=CC=C(O[Si](C)(C)C(C)(C)C)C=C2)OC(CO)C(O)C1O[Si](C)(C)C(C)(C)C	3086.4	Semi standard non polar	33892256
2-O-Acetylarbutin,2TBDMS,isomer #2	CC(=O)OC1C(OC2=CC=C(O)C=C2)OC(CO[Si](C)(C)C(C)(C)C)C(O)C1O[Si](C)(C)C(C)(C)C	3091.0	Semi standard non polar	33892256
2-O-Acetylarbutin,2TBDMS,isomer #3	CC(=O)OC1C(OC2=CC=C(O)C=C2)OC(CO)C(O[Si](C)(C)C(C)(C)C)C1O[Si](C)(C)C(C)(C)C	3084.5	Semi standard non polar	33892256
2-O-Acetylarbutin,2TBDMS,isomer #4	CC(=O)OC1C(OC2=CC=C(O[Si](C)(C)C(C)(C)C)C=C2)OC(CO)C(O[Si](C)(C)C(C)(C)C)C1O	3089.2	Semi standard non polar	33892256
2-O-Acetylarbutin,2TBDMS,isomer #5	CC(=O)OC1C(OC2=CC=C(O)C=C2)OC(CO[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C1O	3115.1	Semi standard non polar	33892256
2-O-Acetylarbutin,2TBDMS,isomer #6	CC(=O)OC1C(OC2=CC=C(O[Si](C)(C)C(C)(C)C)C=C2)OC(CO[Si](C)(C)C(C)(C)C)C(O)C1O	3091.9	Semi standard non polar	33892256
2-O-Acetylarbutin,3TBDMS,isomer #1	CC(=O)OC1C(OC2=CC=C(O[Si](C)(C)C(C)(C)C)C=C2)OC(CO[Si](C)(C)C(C)(C)C)C(O)C1O[Si](C)(C)C(C)(C)C	3312.8	Semi standard non polar	33892256
2-O-Acetylarbutin,3TBDMS,isomer #2	CC(=O)OC1C(OC2=CC=C(O[Si](C)(C)C(C)(C)C)C=C2)OC(CO)C(O[Si](C)(C)C(C)(C)C)C1O[Si](C)(C)C(C)(C)C	3296.6	Semi standard non polar	33892256
2-O-Acetylarbutin,3TBDMS,isomer #3	CC(=O)OC1C(OC2=CC=C(O)C=C2)OC(CO[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C1O[Si](C)(C)C(C)(C)C	3340.3	Semi standard non polar	33892256
2-O-Acetylarbutin,3TBDMS,isomer #4	CC(=O)OC1C(OC2=CC=C(O[Si](C)(C)C(C)(C)C)C=C2)OC(CO[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C1O	3347.0	Semi standard non polar	33892256
2-O-Acetylarbutin,4TBDMS,isomer #1	CC(=O)OC1C(OC2=CC=C(O[Si](C)(C)C(C)(C)C)C=C2)OC(CO[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C1O[Si](C)(C)C(C)(C)C	3526.0	Semi standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - 2-O-Acetylarbutin GC-MS (Non-derivatized) - 70eV, Positive	splash10-0ab9-9560000000-7f07c111aaf13f9f9be8	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 2-O-Acetylarbutin GC-MS (4 TMS) - 70eV, Positive	splash10-000i-2510190000-4645aa4b985dd19df16e	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 2-O-Acetylarbutin GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-O-Acetylarbutin 10V, Positive-QTOF	splash10-03di-1963000000-98bdee561683e623fa0e	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-O-Acetylarbutin 20V, Positive-QTOF	splash10-03di-0910000000-50d1c0cc6c862aa08139	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-O-Acetylarbutin 40V, Positive-QTOF	splash10-03e9-9700000000-facd5850e9e950e7066a	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-O-Acetylarbutin 10V, Negative-QTOF	splash10-0bt9-6986000000-05cac748d9fe702350f2	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-O-Acetylarbutin 20V, Negative-QTOF	splash10-0a4i-8920000000-1748ede9a15d5e371681	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-O-Acetylarbutin 40V, Negative-QTOF	splash10-0a4i-9400000000-7db3ed999da97eefff4f	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-O-Acetylarbutin 10V, Positive-QTOF	splash10-014r-0956000000-0306ac47927fb7eb6632	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-O-Acetylarbutin 20V, Positive-QTOF	splash10-05mp-1941000000-0f626143371c73d5cbf7	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-O-Acetylarbutin 40V, Positive-QTOF	splash10-0a4i-9400000000-186b89bc5184fbf1be0a	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-O-Acetylarbutin 10V, Negative-QTOF	splash10-03di-1119000000-d3593084d94a0261e5e7	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-O-Acetylarbutin 20V, Negative-QTOF	splash10-0a4i-5962000000-fabe872c5abfa2337fb1	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-O-Acetylarbutin 40V, Negative-QTOF	splash10-0a4i-9300000000-57504eb855b359091ca4	2021-09-22	Wishart Lab	View Spectrum

NMR Spectra

Spectrum Type	Description	Deposition Date	Source	View
Predicted 1D NMR	¹³C NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Cytoplasm
Extracellular

Biospecimen Locations

Not Available

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Not Available

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB020528

KNApSAcK ID

C00054558

Chemspider ID

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

131752916

PDB ID

Not Available

ChEBI ID

168767

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

Not Available

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

(). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .

Showing metabocard for 2-O-Acetylarbutin (HMDB0040720)

MOL for HMDB0040720 (2-O-Acetylarbutin)

3D MOL for HMDB0040720 (2-O-Acetylarbutin)

3D SDF for HMDB0040720 (2-O-Acetylarbutin)

3D-SDF for HMDB0040720 (2-O-Acetylarbutin)

PDB for HMDB0040720 (2-O-Acetylarbutin)

3D PDB for HMDB0040720 (2-O-Acetylarbutin)

SMILES for HMDB0040720 (2-O-Acetylarbutin)

INCHI for HMDB0040720 (2-O-Acetylarbutin)

Structure for HMDB0040720 (2-O-Acetylarbutin)

3D Structure for HMDB0040720 (2-O-Acetylarbutin)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra

NMR Spectra